LRHFCALC: Difference between revisions
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{{TAG|AEXX}}, | {{TAG|AEXX}}, | ||
{{TAG|LTHOMAS}}, | {{TAG|LTHOMAS}}, | ||
[[list_of_hybrid_functionals|list of hybrid functionals]] | [[list_of_hybrid_functionals|list of hybrid functionals]], | ||
[[Hybrid_functionals:_formalism|Hybrid functionals: formalism]] | |||
{{sc|LRHFCALC|Examples|Examples that use this tag}} | {{sc|LRHFCALC|Examples|Examples that use this tag}} | ||
Revision as of 08:25, 18 October 2023
LRHFCALC = .TRUE. | .FALSE.
Default: LRHFCALC = .FALSE.
Description: LRHFCALC selects the decomposition of the exchange functional for calculations with the range-separated hybrid RSHXLDA or RSHXPBE functionals.
If LRHFCALC=.TRUE. the exchange functional is decomposed into short-range LDA (or PBE) and long-range Hartree-Fock for calculations with the range-separated hybrid RSHXLDA or RSHXPBE functionals.[1][2][3] The screening parameter is specified by means of the HFSCREEN tag.
The setting of the RSHXLDA and RSHXPBE functionals is shown on the page listing the hybrid functionals.
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Related tags and articles
LHFCALC, HFSCREEN, AEXX, LTHOMAS, list of hybrid functionals, Hybrid functionals: formalism
- ↑ H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, A long-range correction scheme for generalized-gradient-approximation exchange functionals, J. Chem. Phys. 115, 3540 (2001).
- ↑ I. C. Gerber and J. G. Ángyán, Hybrid functional with separated range, Chem. Phys. Lett. 415, 100 (2005).
- ↑ I. C. Gerber, J. G. Ángyán, M. Marsman, and G. Kresse, Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids, J. Chem. Phys. 127, 054101 (2007).